cyclopyrimorate_CONF6_water

Title:	cyclopyrimorate_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375356
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF6_water
Cl	-5.143389	0.222975	1.155541
O	0.267616	-0.418557	-0.424616
O	3.541320	2.693291	-1.888027
O	-0.696377	2.114026	-0.347981
O	0.567293	1.900598	1.498826
N	1.281950	3.160809	-0.266678
N	-1.768268	-1.284398	0.174956
N	-3.027219	-1.119637	0.540908
C	1.013838	-1.759368	1.942936
C	1.424861	-2.436097	3.215313
C	-0.024623	-2.305041	2.889646
C	1.192213	-2.380469	0.606656
C	0.780094	-1.705322	-0.540417
C	1.746233	-3.646015	0.425297
C	0.904309	-2.217023	-1.826231
C	1.873417	-4.194889	-0.841056
C	1.464355	-3.483931	-1.958456
C	0.455991	-1.429172	-3.019186
C	2.630242	3.342310	0.261596
C	1.233741	3.411882	-1.705470
C	3.589970	2.444244	-0.496632
C	2.238044	2.517635	-2.407413
C	-1.005400	-0.253764	-0.061218
C	0.440351	2.347961	0.379707
C	-1.474955	1.072365	0.028543
C	-2.768373	1.252277	0.411866
C	-3.501136	0.087488	0.659458
H	1.113235	-0.681193	1.956556
H	1.870352	-3.421347	3.176456
H	1.835447	-1.800692	3.989122
H	-0.628042	-1.597297	3.443201
H	-0.550630	-3.198202	2.577351
H	2.087235	-4.212412	1.281564
H	2.306917	-5.179547	-0.956674
H	1.574470	-3.912880	-2.946535
H	1.004964	-0.490872	-3.113231
H	-0.604805	-1.177612	-2.968603
H	0.616009	-1.997664	-3.933740
H	2.906881	4.390545	0.133892
H	2.662441	3.121489	1.325023
H	0.239135	3.251781	-2.109786
H	1.484337	4.462081	-1.866790
H	4.612363	2.631870	-0.166984
H	3.352357	1.392825	-0.283535
H	2.272910	2.764876	-3.469006
H	1.921403	1.469288	-2.314270
H	-3.203564	2.238024	0.501397

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C27	1.720886
O2	C23	1.334086
O2	C13	1.389895
O3	C21	1.414345
O3	C22	1.413911
O4	C24	1.369820
O4	C25	1.353888
O5	C24	1.211889
N6	C19	1.459420
N6	C20	1.461330
N6	C24	1.336721
N7	N8	1.321372
N7	C23	1.303822
N8	C27	1.302230
C9	H28	1.082833
C9	C11	1.507455
C9	C12	1.484328
C9	C10	1.498614
C10	H30	1.082174
C10	H29	1.081984
C10	C11	1.491388
C11	H32	1.082566
C11	H31	1.082330
C12	C14	1.393354
C12	C13	1.393356
C13	C15	1.389455
C14	H33	1.081795
C14	C16	1.386033
C15	C18	1.498279
C15	C17	1.391471
C16	H34	1.082054
C16	C17	1.386137
C17	H35	1.082785
C18	H36	1.091157
C18	H38	1.088668
C18	H37	1.091389
C19	C21	1.517402
C19	H40	1.086589
C19	H39	1.091620
C20	C22	1.516913
C20	H42	1.091669
C20	H41	1.085516
C21	H43	1.090486
C21	H44	1.098796
C22	H46	1.099076
C22	H45	1.090561
C23	C25	1.409666
C25	C26	1.360968
C26	H47	1.081251
C26	C27	1.398205

Solvation input


CPCM Dielectric	-0.04173932Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1661.49923680	Eh
Nuclear Repulsion	2765.24271852	Eh
Electronic Energy	-4426.74195532	Eh
One Electron Energy	-7771.28905558	Eh
Two Electron Energy	3344.54710026	Eh
Potential Energy	-3317.27737212	Eh
Kinetic Energy	1655.77813532	Eh
Virial Ratio	2.00345523
Dispersion correction	-0.026844571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.10156	-30.99486	1.10670
y	-2.25507	4.30889	2.05382
z	-6.88501	5.45822	-1.42680
μ [Debye]			6.95111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.4992368	Eh
Final Single Point Energy	-1661.52608137
CPCM Dielectric	-0.04173932	Eh
Nuclear Repulsion	2765.24271852	Eh
Dispersion correction	-0.026844571	Eh

Report data

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